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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CaC6 by Materials Project

CaC6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction and one CaC2 sheet oriented in the (0, 0, 1) direction. In the C ribbon, C+0.33- is bonded in a linear geometry to two equivalent C+0.33- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–C bond length. In the CaC2 sheet, Ca2+ is bonded in a square co-planar geometry to four equivalent C+0.33- atoms. There are two shorter (2.57 Å) and two longer (2.70 Å) Ca–C bond lengths. C+0.33- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one C+0.33- atom. The C–C bond length is 1.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaC2 by Materials Project

CaC2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C1- atoms to form CaC6 octahedra that share corners with eight equivalent CaC6 octahedra, corners with six equivalent CCa3C tetrahedra, and edges with two equivalent CaC6 octahedra. The corner-sharing octahedral tilt angles are 75°. All Ca–C bond lengths are 2.62 Å. C1- is bonded to three equivalent Ca2+ and one C1- atom to form CCa3C tetrahedra that share corners with three equivalent CaC6 octahedra, corners with thirteen equivalent CCa3C tetrahedra, and an edgeedge with one CCa3C tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. The C–C bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaC2 by Materials Project

CaC2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C1- atoms to form distorted edge-sharing CaC6 octahedra. All Ca–C bond lengths are 2.48 Å. C1- is bonded in a distorted hexagonal planar geometry to three equivalent Ca2+ and three equivalent C1- atoms. All C–C bond lengths are 1.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaC by Materials Project

CaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C2- atoms to form a mixture of corner and edge-sharing CaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–C bond lengths are 2.65 Å. C2- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing CCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗